N-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]prop-2-enamide

C24H20Cl2N6O4 — CID 146488942

About N-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]prop-2-enamide

N-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]prop-2-enamide (PubChem CID 146488942) has the molecular formula C24H20Cl2N6O4 and a molecular weight of 527.37 g/mol. Its IUPAC name is N-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]prop-2-enamide
• PubChem CID: 146488942
• Molecular Formula: C24H20Cl2N6O4
• Molecular Weight: 527.37 g/mol
• Exact Mass: 526.09
• IUPAC Name: N-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cnccc1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c(=O)n(C)c2n1
• InChI: InChI=1S/C24H20Cl2N6O4/c1-5-18(33)29-15-11-27-7-6-14(15)30-24-28-10-12-8-13(23(34)32(2)22(12)31-24)19-20(25)16(35-3)9-17(36-4)21(19)26/h5-11H,1H2,2-4H3,(H,29,33)(H,27,28,30,31)
• InChIKey: KJXSHYIHFRPGOT-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 120.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.37
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]prop-2-enamide?

The IUPAC name of N-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]prop-2-enamide (CID 146488942) is N-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]prop-2-enamide.

What is the SMILES notation for N-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]prop-2-enamide?

The canonical SMILES for N-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]prop-2-enamide is C=CC(=O)Nc1cnccc1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c(=O)n(C)c2n1.

What is the InChIKey of N-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]prop-2-enamide?

The InChIKey is KJXSHYIHFRPGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl2N6O4/c1-5-18(33)29-15-11-27-7-6-14(15)30-24-28-10-12-8-13(23(34)32(2)22(12)31-24)19-20(25)16(35-3)9-17(36-4)21(19)26/h5-11H,1H2,2-4H3,(H,29,33)(H,27,28,30,31).

What are the key properties of N-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]prop-2-enamide?

N-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]prop-2-enamide has a molecular weight of 527.37 g/mol, XLogP of 4.58, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 146488942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).